N-methyl-4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine

C17H13N5O4S — CID 23850330

IUPACN-methyl-4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1N=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13N5O4S/c1-18-17-20(19-10-12-2-6-14(7-3-12)21(23)24)16(11-27-17)13-4-8-15(9-5-13)22(25)26/h2-11H,1H3/b18-17-,19-10?
InChIKeyLYAHRQQABQUWPQ-OBPOFPIRSA-N
MW383.39 g/mol
LogP3.45
Rot. Bonds5

About N-methyl-4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine

N-methyl-4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 23850330) has the molecular formula C17H13N5O4S and a molecular weight of 383.39 g/mol. Its IUPAC name is N-methyl-4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-methyl-4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID23850330
Molecular FormulaC17H13N5O4S
Molecular Weight383.39 g/mol
Exact Mass383.07
IUPAC NameN-methyl-4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1N=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13N5O4S/c1-18-17-20(19-10-12-2-6-14(7-3-12)21(23)24)16(11-27-17)13-4-8-15(9-5-13)22(25)26/h2-11H,1H3/b18-17-,19-10?
InChIKeyLYAHRQQABQUWPQ-OBPOFPIRSA-N
XLogP3.45
TPSA115.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-6-[(Z)-[2-methylimino-4-(4-nitrophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 136799832
4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23939298
N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23993974
(Z)-4-(4-bromophenyl)-N-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 7975149
(E)-N-methyl-4-(4-methylphenyl)-3-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6904796
3-(benzylideneamino)-4-(4-bromophenyl)-N-methyl-1,3-thiazol-2-imine
CID 2383546
3-[(4-bromophenyl)methylideneamino]-4-(4-methoxyphenyl)-N-methyl-1,3-thiazol-2-imine
CID 23966226
4-(4-chlorophenyl)-3-[(4-ethoxyphenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 4286455
N,N-diethyl-4-[[4-(4-ethylphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]aniline
CID 2372317
(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6904028
(Z)-N-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine
CID 7975050
(E)-4-(3,4-dichlorophenyl)-N-methyl-3-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6902734

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of N-methyl-4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine (CID 23850330) is N-methyl-4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for N-methyl-4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for N-methyl-4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine is C/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1N=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is LYAHRQQABQUWPQ-OBPOFPIRSA-N. The full InChI is InChI=1S/C17H13N5O4S/c1-18-17-20(19-10-12-2-6-14(7-3-12)21(23)24)16(11-27-17)13-4-8-15(9-5-13)22(25)26/h2-11H,1H3/b18-17-,19-10?.
What are the key properties of N-methyl-4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine?
N-methyl-4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 383.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 23850330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).